144 citations · 152 across the 2 of their papers we have counts for
3 papers
Improved Spin-State Energy Differences of Fe(II) molecular and crystalline complexes via the Hubbard U-corrected Density
Lorenzo A. Mariano, Bess Vlaisavljevich, Roberta Poloni
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6…
Multireference electron correlation methods: Journeys along potential energy surfaces
Jae Woo Park, Rachael Al-Saadon, Matthew K. MacLeod +2
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when…
Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions
Bess Vlaisavljevich, Toru Shiozaki
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) w…